3-[2,4-ビス(ジメチルアミノ)フェニル]-4,5,6,7-テトラクロロ-3-[4-(ジエチルアミノ)-2-メチルフェニル]イソベンゾフラン-1(3H)-オン

1(3H)-Isobenzofuranone, 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-

HCID 103705CAS 52941-80-7

部分構造検索類似構造を探す

基本情報

標準SMILES: CCN(CC)c1ccc(C2(c3ccc(N(C)C)cc3N(C)C)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c(C)c1
InChIKey: LZWSYWIGDLCLBE-UHFFFAOYSA-N
分子式: C29H31Cl4N3O2
平均分子量: 595.4 g/mol
単同位体質量: 593.11703795

名称と識別子

優先名称: 1(3H)-Isobenzofuranone, 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-
IUPAC: 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
現地名: 3-[2,4-ビス(ジメチルアミノ)フェニル]-4,5,6,7-テトラクロロ-3-[4-(ジエチルアミノ)-2-メチルフェニル]イソベンゾフラン-1(3H)-オン
英語名: 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-o-tolyl]phthalide
分子式: C29H31Cl4N3O2
分子量: 595.39

名称と別名

52941-80-7EINECS 258-267-61(3H)-Isobenzofuranone, 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-DTXSID608860241(3H)-Isobenzofuranone, 3-(2,4-bis(dimethylamino)phenyl)-4,5,6,7-tetrachloro-3-(4-(diethylamino)-2-methylphenyl)-3-(2,4-Bis(dimethylamino)phenyl)-4,5,6,7-tetrachloro-3-(4-(diethylamino)-2-methylphenyl)-1(3H)-isobenzofuranone3-[2,4-Bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-1(3H)-isobenzofuranoneRefChem:408838DTXCID2010253743-(2,4-Bis(dimethylamino)phenyl)-4,5,6,7-tetrachloro-3-(4-(diethylamino)-o-tolyl)phthalideSCHEMBL11432010NS00058098

名称をさらに表示

3-[2,4-ビス(ジメチルアミノ)フェニル]-4,5,6,7-テトラクロロ-3-[4-(ジエチルアミノ)-2-メチルフェニル]イソベンゾフラン-1(3H)-オン3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-o-tolyl]phthalide3-[2,4-Bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]isobenzofuran-1(3H)-one

3-(2,4-bis(dimethylamino)phenyl)-3-(2-methyl-4-(diethylamino)phenyl)-4,5,6,7-tetrachlorophthalide3-[2,4-Bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1(3H)-one

データベース識別子

CAS: 52941-80-7
PubChem CID: 103705
DTXSID: DTXSID60886024
EC Number: 258-267-6
Nikkaji: J295.841D

物性

構造計算による物性

XLogP: 8.5
極性表面積: 36 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 7
重原子数: 38
形式電荷: 0
複雑度: 830

実験および物理化学的性質

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

沸点: 738.5 · 738.5±60.0 °C(Predicted)
比重(密度): 1.341 · 1.341±0.06 g/cm3(Predicted)
酸解離定数(Pka): 5.67 · 5.67±0.50(Predicted)
EPAの化学物質情報: 1 · 1(3H)-Isobenzofuranone, 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]- (52941-80-7)

安全と法規制

安全データ

tsca: TSCA listed

化学と産業

用途と製造

General Manufacturing Information1(3H)-Isobenzofuranone, 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-: INACTIVE